N-[4-[5-(7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-4-yl)-4-(4-fluorophenyl)imidazol-1-yl]cyclohexyl]acetamide

C24H26FN5O — CID 166991354

IUPACN-[4-[5-(7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-4-yl)-4-(4-fluorophenyl)imidazol-1-yl]cyclohexyl]acetamide
SMILESCC(=O)NC1CCC(n2cnc(-c3ccc(F)cc3)c2C2=C3C=CNC3NC=C2)CC1
InChIInChI=1S/C24H26FN5O/c1-15(31)29-18-6-8-19(9-7-18)30-14-28-22(16-2-4-17(25)5-3-16)23(30)20-10-12-26-24-21(20)11-13-27-24/h2-5,10-14,18-19,24,26-27H,6-9H2,1H3,(H,29,31)
InChIKeyAZZYBNPTVYUPHY-UHFFFAOYSA-N
MW419.50 g/mol
LogP3.62
Rot. Bonds4

About N-[4-[5-(7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-4-yl)-4-(4-fluorophenyl)imidazol-1-yl]cyclohexyl]acetamide

N-[4-[5-(7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-4-yl)-4-(4-fluorophenyl)imidazol-1-yl]cyclohexyl]acetamide (PubChem CID 166991354) has the molecular formula C24H26FN5O and a molecular weight of 419.50 g/mol. Its IUPAC name is N-[4-[5-(7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-4-yl)-4-(4-fluorophenyl)imidazol-1-yl]cyclohexyl]acetamide.

Molecular Properties

Compound NameN-[4-[5-(7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-4-yl)-4-(4-fluorophenyl)imidazol-1-yl]cyclohexyl]acetamide
PubChem CID166991354
Molecular FormulaC24H26FN5O
Molecular Weight419.50 g/mol
Exact Mass419.21
IUPAC NameN-[4-[5-(7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-4-yl)-4-(4-fluorophenyl)imidazol-1-yl]cyclohexyl]acetamide
SMILESCC(=O)NC1CCC(n2cnc(-c3ccc(F)cc3)c2C2=C3C=CNC3NC=C2)CC1
InChIInChI=1S/C24H26FN5O/c1-15(31)29-18-6-8-19(9-7-18)30-14-28-22(16-2-4-17(25)5-3-16)23(30)20-10-12-26-24-21(20)11-13-27-24/h2-5,10-14,18-19,24,26-27H,6-9H2,1H3,(H,29,31)
InChIKeyAZZYBNPTVYUPHY-UHFFFAOYSA-N
XLogP3.62
TPSA70.98 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[5-(7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-4-yl)-4-(4-fluorophenyl)imidazol-1-yl]cyclohexyl]acetamide?
The IUPAC name of N-[4-[5-(7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-4-yl)-4-(4-fluorophenyl)imidazol-1-yl]cyclohexyl]acetamide (CID 166991354) is N-[4-[5-(7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-4-yl)-4-(4-fluorophenyl)imidazol-1-yl]cyclohexyl]acetamide.
What is the SMILES notation for N-[4-[5-(7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-4-yl)-4-(4-fluorophenyl)imidazol-1-yl]cyclohexyl]acetamide?
The canonical SMILES for N-[4-[5-(7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-4-yl)-4-(4-fluorophenyl)imidazol-1-yl]cyclohexyl]acetamide is CC(=O)NC1CCC(n2cnc(-c3ccc(F)cc3)c2C2=C3C=CNC3NC=C2)CC1.
What is the InChIKey of N-[4-[5-(7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-4-yl)-4-(4-fluorophenyl)imidazol-1-yl]cyclohexyl]acetamide?
The InChIKey is AZZYBNPTVYUPHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN5O/c1-15(31)29-18-6-8-19(9-7-18)30-14-28-22(16-2-4-17(25)5-3-16)23(30)20-10-12-26-24-21(20)11-13-27-24/h2-5,10-14,18-19,24,26-27H,6-9H2,1H3,(H,29,31).
What are the key properties of N-[4-[5-(7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-4-yl)-4-(4-fluorophenyl)imidazol-1-yl]cyclohexyl]acetamide?
N-[4-[5-(7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-4-yl)-4-(4-fluorophenyl)imidazol-1-yl]cyclohexyl]acetamide has a molecular weight of 419.50 g/mol, XLogP of 3.62, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-(7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-4-yl)-4-(4-fluorophenyl)imidazol-1-yl]cyclohexyl]acetamide is sourced from PubChem (CID 166991354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).